REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2kpz_1_B DATA FIRST_RESID 112 DATA SEQUENCE QIPPPYVEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 112 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 112 Q C 0.000 176.003 176.000 0.006 0.000 1.003 112 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 112 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 113 I N 1.612 122.186 120.570 0.006 0.000 2.354 113 I HA 0.639 4.814 4.170 0.009 0.000 0.292 113 I C -2.357 173.765 176.117 0.009 0.000 0.989 113 I CA -2.106 59.198 61.300 0.007 0.000 1.188 113 I CB 0.471 38.474 38.000 0.006 0.000 1.342 113 I HN 0.397 8.610 8.210 0.005 0.000 0.457 114 P HA 0.378 4.806 4.420 0.013 0.000 0.287 114 P C -2.394 174.917 177.300 0.019 0.000 1.281 114 P CA -1.477 61.632 63.100 0.016 0.000 0.781 114 P CB -0.215 31.496 31.700 0.018 0.000 0.903 115 P HA 0.074 4.498 4.420 0.007 0.000 0.263 115 P C -1.273 176.046 177.300 0.031 0.000 1.195 115 P CA -0.875 62.234 63.100 0.014 0.000 0.762 115 P CB -0.440 31.266 31.700 0.010 0.000 0.799 116 P HA -0.103 4.388 4.420 0.118 0.000 0.275 116 P C -1.226 176.115 177.300 0.069 0.000 1.262 116 P CA 0.046 63.181 63.100 0.057 0.000 0.834 116 P CB 0.705 32.393 31.700 -0.020 0.000 1.098 117 Y N -3.562 116.738 120.300 -0.000 0.000 2.308 117 Y HA 0.070 4.620 4.550 -0.000 0.000 0.329 117 Y C -1.250 174.650 175.900 -0.000 0.000 1.111 117 Y CA -0.728 57.372 58.100 -0.000 0.000 1.179 117 Y CB 0.413 38.873 38.460 -0.000 0.000 1.201 117 Y HN -0.279 8.127 8.280 0.209 0.000 0.483 118 V N 2.972 122.842 119.914 -0.074 0.000 2.908 118 V HA -0.072 3.846 4.120 -0.337 0.000 0.240 118 V C -0.674 175.430 176.094 0.017 0.000 1.117 118 V CA 1.144 63.355 62.300 -0.150 0.000 1.133 118 V CB 0.400 32.185 31.823 -0.064 0.000 0.857 118 V HN 0.356 8.592 8.190 0.077 0.000 0.478 119 E N 0.484 120.781 120.200 0.162 0.000 2.229 119 E HA 0.198 4.629 4.350 0.135 0.000 0.283 119 E C -1.896 174.886 176.600 0.302 0.000 1.030 119 E CA -2.235 54.274 56.400 0.181 0.000 0.836 119 E CB -0.435 29.325 29.700 0.100 0.000 1.068 119 E HN -0.281 8.168 8.360 0.147 0.000 0.401 120 P HA 0.000 4.454 4.420 0.057 0.000 0.216 120 P CA 0.000 63.165 63.100 0.108 0.000 0.800 120 P CB 0.000 31.757 31.700 0.095 0.000 0.726